4-cyclopropyl-5-[(3-methoxy-4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-amine

C14H18N4OS2 — CID 56785110

IUPAC4-cyclopropyl-5-[(3-methoxy-4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-amine
SMILESCOc1cc(CSc2nnc(N)n2C2CC2)ccc1SC
InChIInChI=1S/C14H18N4OS2/c1-19-11-7-9(3-6-12(11)20-2)8-21-14-17-16-13(15)18(14)10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H2,15,16)
InChIKeyPSYOMSNXZKJTJU-UHFFFAOYSA-N
MW322.46 g/mol
LogP3.22
Rot. Bonds6

About 4-cyclopropyl-5-[(3-methoxy-4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-amine

4-cyclopropyl-5-[(3-methoxy-4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 56785110) has the molecular formula C14H18N4OS2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 4-cyclopropyl-5-[(3-methoxy-4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-cyclopropyl-5-[(3-methoxy-4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID56785110
Molecular FormulaC14H18N4OS2
Molecular Weight322.46 g/mol
Exact Mass322.09
IUPAC Name4-cyclopropyl-5-[(3-methoxy-4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-amine
SMILESCOc1cc(CSc2nnc(N)n2C2CC2)ccc1SC
InChIInChI=1S/C14H18N4OS2/c1-19-11-7-9(3-6-12(11)20-2)8-21-14-17-16-13(15)18(14)10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H2,15,16)
InChIKeyPSYOMSNXZKJTJU-UHFFFAOYSA-N
XLogP3.22
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[(3-methoxy-4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-cyclopropyl-5-[(3-methoxy-4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-amine (CID 56785110) is 4-cyclopropyl-5-[(3-methoxy-4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-cyclopropyl-5-[(3-methoxy-4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-cyclopropyl-5-[(3-methoxy-4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-amine is COc1cc(CSc2nnc(N)n2C2CC2)ccc1SC.
What is the InChIKey of 4-cyclopropyl-5-[(3-methoxy-4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is PSYOMSNXZKJTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS2/c1-19-11-7-9(3-6-12(11)20-2)8-21-14-17-16-13(15)18(14)10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H2,15,16).
What are the key properties of 4-cyclopropyl-5-[(3-methoxy-4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-amine?
4-cyclopropyl-5-[(3-methoxy-4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 322.46 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[(3-methoxy-4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 56785110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).